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IBS-ZINC05307947

 MMsINC code: MMs01938055
Type: Neutral
Formula: C20H25N5O
SMILES:   O1CCN(CC1)CCNC=1n2ncc(c2N=C(C)C=1C)-c1ccccc1
InChI:   InChI=1/C20H25N5O/c1-15-16(2)23-20-18(17-6-4-3-5-7-17)14-22-25(20)19(15)21-8-9-24-10-12-26-13-11-24/h3-7,14,21H,8-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -3.665  SlogP: 2.7664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389458  Sterimol/B1: 2.24506  Sterimol/B2: 2.9582  Sterimol/B3: 3.41535
  Sterimol/B4: 9.61401  Sterimol/L: 17.9619 
 
 Surface and Volume Properties
  Accessible surface: 637.48  Positive charged surface: 477.051  Negative charged surface: 160.429  Volume: 352.875
  Hydrophobic surface: 599.612  Hydrophilic surface: 37.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01938056
IBS-ZINC05307947